vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:42:02 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.301 0.751 0.544- 6 1.58 5 1.59 4 1.59 3 1.73 2 0.287 0.423 0.542- 8 1.56 7 1.57 10 1.57 3 1.77 3 0.352 0.587 0.528- 9 1.43 1 1.73 2 1.77 4 0.314 0.835 0.410- 1 1.59 5 0.384 0.832 0.652- 1 1.59 6 0.149 0.748 0.588- 1 1.58 7 0.146 0.447 0.608- 2 1.57 8 0.364 0.322 0.633- 2 1.56 9 0.487 0.597 0.480- 3 1.43 10 0.269 0.353 0.403- 2 1.57 11 0.529 0.341 0.387- 12 1.42 12 0.642 0.336 0.472- 11 1.42 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.300537000 0.751100760 0.544176880 0.286739910 0.423249430 0.542364300 0.352489470 0.587045730 0.528416300 0.313666420 0.834569810 0.409979670 0.383926340 0.832475570 0.651735220 0.148809620 0.748140190 0.587986760 0.146445040 0.447074680 0.607529350 0.364264980 0.322273480 0.632855970 0.487068900 0.596960570 0.479715820 0.269287920 0.352652810 0.403308810 0.528837030 0.341152360 0.386833320 0.642331090 0.336056390 0.472368340 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 2 1 9 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 7 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.30053700 0.75110076 0.54417688 0.28673991 0.42324943 0.54236430 0.35248947 0.58704573 0.52841630 0.31366642 0.83456981 0.40997967 0.38392634 0.83247557 0.65173522 0.14880962 0.74814019 0.58798676 0.14644504 0.44707468 0.60752935 0.36426498 0.32227348 0.63285597 0.48706890 0.59696057 0.47971582 0.26928792 0.35265281 0.40330881 0.52883703 0.34115236 0.38683332 0.64233109 0.33605639 0.47236834 position of ions in cartesian coordinates (Angst): 3.00537000 7.51100760 5.44176880 2.86739910 4.23249430 5.42364300 3.52489470 5.87045730 5.28416300 3.13666420 8.34569810 4.09979670 3.83926340 8.32475570 6.51735220 1.48809620 7.48140190 5.87986760 1.46445040 4.47074680 6.07529350 3.64264980 3.22273480 6.32855970 4.87068900 5.96960570 4.79715820 2.69287920 3.52652810 4.03308810 5.28837030 3.41152360 3.86833320 6.42331090 3.36056390 4.72368340 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241673. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1625. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2290 Maximum index for augmentation-charges 4058 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8045997E+03 (-0.2579490E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7096.74198898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49297471 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00409440 eigenvalues EBANDS = -444.12617201 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.59968323 eV energy without entropy = 804.60377764 energy(sigma->0) = 804.60104803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6968897E+03 (-0.6802396E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7096.74198898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49297471 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00463420 eigenvalues EBANDS = -1141.02455527 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.71002858 eV energy without entropy = 107.70539438 energy(sigma->0) = 107.70848385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.1675030E+03 (-0.1670202E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7096.74198898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49297471 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00241994 eigenvalues EBANDS = -1308.52538597 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.79301639 eV energy without entropy = -59.79543632 energy(sigma->0) = -59.79382303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5111494E+01 (-0.5097804E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7096.74198898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49297471 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01260065 eigenvalues EBANDS = -1313.64706067 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.90451038 eV energy without entropy = -64.91711103 energy(sigma->0) = -64.90871060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.5658918E-01 (-0.5640617E-01) number of electron 75.9999970 magnetization augmentation part 11.9017695 magnetization Broyden mixing: rms(total) = 0.20825E+01 rms(broyden)= 0.20735E+01 rms(prec ) = 0.23655E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7096.74198898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49297471 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01260204 eigenvalues EBANDS = -1313.70365125 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.96109956 eV energy without entropy = -64.97370160 energy(sigma->0) = -64.96530024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.5094443E+01 (-0.1773271E+01) number of electron 75.9999973 magnetization augmentation part 11.2193929 magnetization Broyden mixing: rms(total) = 0.11135E+01 rms(broyden)= 0.11128E+01 rms(prec ) = 0.11726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 1.3645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7185.21002684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43063896 PAW double counting = 6552.68934864 -6566.86459214 entropy T*S EENTRO = 0.01159672 eigenvalues EBANDS = -1223.82122047 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.86665609 eV energy without entropy = -59.87825281 energy(sigma->0) = -59.87052166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) : 0.2683605E+00 (-0.1000094E+00) number of electron 75.9999972 magnetization augmentation part 11.1649034 magnetization Broyden mixing: rms(total) = 0.41627E+00 rms(broyden)= 0.41620E+00 rms(prec ) = 0.44962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 1.0821 1.7309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7200.80630359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54572723 PAW double counting = 8137.93615765 -8151.11787700 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1210.06519524 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.59829554 eV energy without entropy = -59.60989190 energy(sigma->0) = -59.60216099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1228400E-01 (-0.1370318E-01) number of electron 75.9999972 magnetization augmentation part 11.1690461 magnetization Broyden mixing: rms(total) = 0.13125E+00 rms(broyden)= 0.13123E+00 rms(prec ) = 0.14719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 2.3548 1.1249 1.1249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7207.24199053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98849890 PAW double counting = 8952.06912311 -8964.61249645 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1204.69834197 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.58601154 eV energy without entropy = -59.59760789 energy(sigma->0) = -59.58987699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.7985649E-02 (-0.1921769E-02) number of electron 75.9999972 magnetization augmentation part 11.1685079 magnetization Broyden mixing: rms(total) = 0.33424E-01 rms(broyden)= 0.33365E-01 rms(prec ) = 0.40037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 2.4216 1.4284 1.0312 0.8710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7211.80178358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27639105 PAW double counting = 9275.31741409 -9287.58739071 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1200.70782345 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.59399719 eV energy without entropy = -59.60559355 energy(sigma->0) = -59.59786265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1604375E-02 (-0.4226295E-03) number of electron 75.9999972 magnetization augmentation part 11.1668104 magnetization Broyden mixing: rms(total) = 0.18118E-01 rms(broyden)= 0.18116E-01 rms(prec ) = 0.23358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 2.4138 1.7656 1.0329 1.0329 0.9813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7212.85265139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31995156 PAW double counting = 9261.34007106 -9273.59087277 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1199.72129543 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.59560157 eV energy without entropy = -59.60719793 energy(sigma->0) = -59.59946702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) :-0.1639468E-02 (-0.1359577E-03) number of electron 75.9999972 magnetization augmentation part 11.1669382 magnetization Broyden mixing: rms(total) = 0.65438E-02 rms(broyden)= 0.65323E-02 rms(prec ) = 0.11686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.4235 2.2041 1.1318 1.0227 1.0257 1.0257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7213.47104981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33174246 PAW double counting = 9232.05945328 -9244.30332147 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1199.12326089 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.59724104 eV energy without entropy = -59.60883739 energy(sigma->0) = -59.60110649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) :-0.1298171E-02 (-0.3013196E-04) number of electron 75.9999972 magnetization augmentation part 11.1668124 magnetization Broyden mixing: rms(total) = 0.27098E-02 rms(broyden)= 0.27057E-02 rms(prec ) = 0.69968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 2.9761 2.4832 1.5350 1.1051 0.9952 0.9838 0.9838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7214.00138521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34476648 PAW double counting = 9220.76075168 -9233.00271112 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1198.60915645 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.59853921 eV energy without entropy = -59.61013557 energy(sigma->0) = -59.60240466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1453529E-02 (-0.1959211E-04) number of electron 75.9999972 magnetization augmentation part 11.1666357 magnetization Broyden mixing: rms(total) = 0.27838E-02 rms(broyden)= 0.27833E-02 rms(prec ) = 0.45973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 2.8516 2.4170 1.8267 0.9940 0.9940 1.1098 0.9742 0.9742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7214.54262833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35367242 PAW double counting = 9212.27099947 -9224.51310885 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1198.07812285 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.59999274 eV energy without entropy = -59.61158910 energy(sigma->0) = -59.60385819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.6993302E-03 (-0.7933053E-05) number of electron 75.9999972 magnetization augmentation part 11.1665225 magnetization Broyden mixing: rms(total) = 0.11423E-02 rms(broyden)= 0.11414E-02 rms(prec ) = 0.27825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5707 3.0907 2.3832 2.3832 1.3166 0.9748 0.9748 1.0644 1.0644 0.8843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7214.72747818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35518891 PAW double counting = 9219.71910990 -9231.96065969 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.89604842 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60069207 eV energy without entropy = -59.61228843 energy(sigma->0) = -59.60455752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5402427E-03 (-0.6348264E-05) number of electron 75.9999972 magnetization augmentation part 11.1666084 magnetization Broyden mixing: rms(total) = 0.86890E-03 rms(broyden)= 0.86787E-03 rms(prec ) = 0.14671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7127 4.5165 2.6595 2.3500 1.7116 0.9754 0.9754 1.0719 1.0012 1.0012 0.8637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7214.96422415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35600982 PAW double counting = 9221.78794293 -9234.02892210 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.66123422 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60123231 eV energy without entropy = -59.61282867 energy(sigma->0) = -59.60509776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1287498E-03 (-0.1313938E-05) number of electron 75.9999972 magnetization augmentation part 11.1666114 magnetization Broyden mixing: rms(total) = 0.51923E-03 rms(broyden)= 0.51894E-03 rms(prec ) = 0.93973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7679 5.2492 2.8372 2.4280 1.8548 0.9723 0.9723 1.1513 1.1513 1.1201 0.9500 0.7607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7215.03456400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35598458 PAW double counting = 9221.04624068 -9233.28753106 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.59068666 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60136106 eV energy without entropy = -59.61295742 energy(sigma->0) = -59.60522651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1511036E-03 (-0.9865294E-06) number of electron 75.9999972 magnetization augmentation part 11.1665883 magnetization Broyden mixing: rms(total) = 0.28583E-03 rms(broyden)= 0.28556E-03 rms(prec ) = 0.50676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8501 6.1919 2.9364 2.4637 2.0684 1.6445 0.9686 0.9686 1.1734 1.0542 0.9705 0.8807 0.8807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7215.05823365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35576713 PAW double counting = 9220.97771720 -9233.21928851 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.56666974 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60151216 eV energy without entropy = -59.61310853 energy(sigma->0) = -59.60537762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.7484849E-04 (-0.4940428E-06) number of electron 75.9999972 magnetization augmentation part 11.1665859 magnetization Broyden mixing: rms(total) = 0.15274E-03 rms(broyden)= 0.15270E-03 rms(prec ) = 0.27579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9725 7.1380 3.3417 2.7113 2.4728 1.7680 0.9701 0.9701 1.2215 1.2215 1.0165 1.0165 0.9987 0.7959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7215.06566120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35567549 PAW double counting = 9220.39668502 -9232.63837856 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.55910317 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60158701 eV energy without entropy = -59.61318337 energy(sigma->0) = -59.60545247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.4354141E-04 (-0.3053879E-06) number of electron 75.9999972 magnetization augmentation part 11.1665929 magnetization Broyden mixing: rms(total) = 0.12045E-03 rms(broyden)= 0.12041E-03 rms(prec ) = 0.15315E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9567 7.4007 3.6792 2.6168 2.3270 1.9090 1.3230 1.3230 0.9724 0.9724 1.0710 1.0710 1.0215 0.8916 0.8151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7215.06557312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35552627 PAW double counting = 9220.00146205 -9232.24311497 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.55912619 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60163055 eV energy without entropy = -59.61322692 energy(sigma->0) = -59.60549601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.8666897E-05 (-0.6708520E-07) number of electron 75.9999972 magnetization augmentation part 11.1665929 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1597.16509526 -Hartree energ DENC = -7215.06606364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35551744 PAW double counting = 9220.30220699 -9232.54379264 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.55870277 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60163922 eV energy without entropy = -59.61323558 energy(sigma->0) = -59.60550467 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.6029 2 -95.7541 3 -75.1740 4 -85.5640 5 -85.5421 6 -85.7075 7 -85.8693 8 -85.8694 9 -86.2248 10 -85.8198 11 -87.3851 12 -87.2696 E-fermi : -6.3892 XC(G=0): -2.2078 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.1475 2.00000 2 -30.7369 2.00000 3 -30.5869 2.00000 4 -30.2716 2.00000 5 -29.8911 2.00000 6 -29.8367 2.00000 7 -29.6322 2.00000 8 -29.4851 2.00000 9 -26.9834 2.00000 10 -20.5594 2.00000 11 -14.7153 2.00000 12 -14.6389 2.00000 13 -13.9320 2.00000 14 -13.0350 2.00000 15 -12.6224 2.00000 16 -12.2365 2.00000 17 -12.1931 2.00000 18 -11.9649 2.00000 19 -11.9528 2.00000 20 -11.9142 2.00000 21 -11.8898 2.00000 22 -10.9683 2.00000 23 -10.8884 2.00000 24 -10.7916 2.00000 25 -10.7618 2.00000 26 -10.5254 2.00000 27 -10.5183 2.00000 28 -10.5069 2.00000 29 -10.1798 2.00000 30 -10.0690 2.00000 31 -9.8689 2.00000 32 -9.7543 2.00000 33 -9.6671 2.00000 34 -9.4222 2.00000 35 -8.7777 2.00000 36 -8.6551 2.00000 37 -8.6051 2.00000 38 -6.5568 1.99824 39 -5.2837 -0.00000 40 -2.2323 -0.00000 41 -0.6779 0.00000 42 0.8886 0.00000 43 0.9525 0.00000 44 1.3355 0.00000 45 1.4667 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.1488 2.00000 2 -30.7382 2.00000 3 -30.5881 2.00000 4 -30.2729 2.00000 5 -29.8923 2.00000 6 -29.8381 2.00000 7 -29.6335 2.00000 8 -29.4864 2.00000 9 -26.9851 2.00000 10 -20.5598 2.00000 11 -14.7159 2.00000 12 -14.6399 2.00000 13 -13.9329 2.00000 14 -13.0361 2.00000 15 -12.6232 2.00000 16 -12.2375 2.00000 17 -12.1940 2.00000 18 -11.9662 2.00000 19 -11.9536 2.00000 20 -11.9151 2.00000 21 -11.8913 2.00000 22 -10.9696 2.00000 23 -10.8899 2.00000 24 -10.7927 2.00000 25 -10.7632 2.00000 26 -10.5265 2.00000 27 -10.5196 2.00000 28 -10.5081 2.00000 29 -10.1815 2.00000 30 -10.0700 2.00000 31 -9.8705 2.00000 32 -9.7559 2.00000 33 -9.6691 2.00000 34 -9.4236 2.00000 35 -8.7795 2.00000 36 -8.6575 2.00000 37 -8.6075 2.00000 38 -6.5580 2.00107 39 -5.2874 -0.00000 40 -2.2401 -0.00000 41 -0.6202 0.00000 42 0.6992 0.00000 43 1.0336 0.00000 44 1.2618 0.00000 45 1.4905 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.1490 2.00000 2 -30.7381 2.00000 3 -30.5880 2.00000 4 -30.2726 2.00000 5 -29.8925 2.00000 6 -29.8380 2.00000 7 -29.6337 2.00000 8 -29.4867 2.00000 9 -26.9847 2.00000 10 -20.5598 2.00000 11 -14.7162 2.00000 12 -14.6397 2.00000 13 -13.9323 2.00000 14 -13.0356 2.00000 15 -12.6233 2.00000 16 -12.2376 2.00000 17 -12.1928 2.00000 18 -11.9661 2.00000 19 -11.9542 2.00000 20 -11.9165 2.00000 21 -11.8909 2.00000 22 -10.9694 2.00000 23 -10.8865 2.00000 24 -10.7929 2.00000 25 -10.7632 2.00000 26 -10.5266 2.00000 27 -10.5209 2.00000 28 -10.5095 2.00000 29 -10.1812 2.00000 30 -10.0706 2.00000 31 -9.8712 2.00000 32 -9.7559 2.00000 33 -9.6684 2.00000 34 -9.4241 2.00000 35 -8.7805 2.00000 36 -8.6571 2.00000 37 -8.6078 2.00000 38 -6.5578 2.00056 39 -5.2886 -0.00000 40 -2.2327 -0.00000 41 -0.4792 0.00000 42 0.1978 0.00000 43 1.0588 0.00000 44 1.5040 0.00000 45 1.6140 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -33.1492 2.00000 2 -30.7381 2.00000 3 -30.5880 2.00000 4 -30.2728 2.00000 5 -29.8924 2.00000 6 -29.8382 2.00000 7 -29.6335 2.00000 8 -29.4866 2.00000 9 -26.9845 2.00000 10 -20.5597 2.00000 11 -14.7158 2.00000 12 -14.6397 2.00000 13 -13.9328 2.00000 14 -13.0359 2.00000 15 -12.6233 2.00000 16 -12.2375 2.00000 17 -12.1942 2.00000 18 -11.9666 2.00000 19 -11.9542 2.00000 20 -11.9152 2.00000 21 -11.8912 2.00000 22 -10.9699 2.00000 23 -10.8898 2.00000 24 -10.7928 2.00000 25 -10.7629 2.00000 26 -10.5265 2.00000 27 -10.5194 2.00000 28 -10.5081 2.00000 29 -10.1812 2.00000 30 -10.0702 2.00000 31 -9.8702 2.00000 32 -9.7557 2.00000 33 -9.6690 2.00000 34 -9.4239 2.00000 35 -8.7791 2.00000 36 -8.6568 2.00000 37 -8.6071 2.00000 38 -6.5584 2.00173 39 -5.2884 -0.00000 40 -2.2349 -0.00000 41 -0.6186 0.00000 42 0.6845 0.00000 43 1.0294 0.00000 44 1.1100 0.00000 45 1.6134 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -33.1487 2.00000 2 -30.7382 2.00000 3 -30.5878 2.00000 4 -30.2727 2.00000 5 -29.8923 2.00000 6 -29.8381 2.00000 7 -29.6335 2.00000 8 -29.4865 2.00000 9 -26.9849 2.00000 10 -20.5598 2.00000 11 -14.7163 2.00000 12 -14.6397 2.00000 13 -13.9322 2.00000 14 -13.0354 2.00000 15 -12.6231 2.00000 16 -12.2375 2.00000 17 -12.1929 2.00000 18 -11.9656 2.00000 19 -11.9541 2.00000 20 -11.9165 2.00000 21 -11.8910 2.00000 22 -10.9693 2.00000 23 -10.8864 2.00000 24 -10.7927 2.00000 25 -10.7630 2.00000 26 -10.5265 2.00000 27 -10.5210 2.00000 28 -10.5096 2.00000 29 -10.1811 2.00000 30 -10.0703 2.00000 31 -9.8708 2.00000 32 -9.7556 2.00000 33 -9.6686 2.00000 34 -9.4241 2.00000 35 -8.7807 2.00000 36 -8.6570 2.00000 37 -8.6078 2.00000 38 -6.5574 1.99966 39 -5.2878 -0.00000 40 -2.2387 -0.00000 41 -0.4330 0.00000 42 0.3263 0.00000 43 0.9516 0.00000 44 1.1442 0.00000 45 1.4052 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -33.1489 2.00000 2 -30.7380 2.00000 3 -30.5881 2.00000 4 -30.2727 2.00000 5 -29.8924 2.00000 6 -29.8380 2.00000 7 -29.6336 2.00000 8 -29.4864 2.00000 9 -26.9848 2.00000 10 -20.5598 2.00000 11 -14.7163 2.00000 12 -14.6399 2.00000 13 -13.9322 2.00000 14 -13.0358 2.00000 15 -12.6233 2.00000 16 -12.2374 2.00000 17 -12.1929 2.00000 18 -11.9660 2.00000 19 -11.9542 2.00000 20 -11.9164 2.00000 21 -11.8910 2.00000 22 -10.9696 2.00000 23 -10.8863 2.00000 24 -10.7925 2.00000 25 -10.7628 2.00000 26 -10.5266 2.00000 27 -10.5211 2.00000 28 -10.5096 2.00000 29 -10.1811 2.00000 30 -10.0706 2.00000 31 -9.8710 2.00000 32 -9.7553 2.00000 33 -9.6685 2.00000 34 -9.4238 2.00000 35 -8.7805 2.00000 36 -8.6571 2.00000 37 -8.6074 2.00000 38 -6.5575 1.99977 39 -5.2880 -0.00000 40 -2.2334 -0.00000 41 -0.4288 0.00000 42 0.3085 0.00000 43 0.9280 0.00000 44 1.1174 0.00000 45 1.2939 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -33.1490 2.00000 2 -30.7379 2.00000 3 -30.5882 2.00000 4 -30.2727 2.00000 5 -29.8923 2.00000 6 -29.8380 2.00000 7 -29.6332 2.00000 8 -29.4868 2.00000 9 -26.9847 2.00000 10 -20.5598 2.00000 11 -14.7159 2.00000 12 -14.6395 2.00000 13 -13.9326 2.00000 14 -13.0360 2.00000 15 -12.6232 2.00000 16 -12.2374 2.00000 17 -12.1941 2.00000 18 -11.9664 2.00000 19 -11.9538 2.00000 20 -11.9149 2.00000 21 -11.8913 2.00000 22 -10.9697 2.00000 23 -10.8896 2.00000 24 -10.7925 2.00000 25 -10.7633 2.00000 26 -10.5263 2.00000 27 -10.5195 2.00000 28 -10.5080 2.00000 29 -10.1812 2.00000 30 -10.0705 2.00000 31 -9.8703 2.00000 32 -9.7559 2.00000 33 -9.6685 2.00000 34 -9.4236 2.00000 35 -8.7796 2.00000 36 -8.6567 2.00000 37 -8.6073 2.00000 38 -6.5584 2.00186 39 -5.2883 -0.00000 40 -2.2401 -0.00000 41 -0.5693 0.00000 42 0.8380 0.00000 43 0.9391 0.00000 44 1.1089 0.00000 45 1.2904 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -33.1477 2.00000 2 -30.7370 2.00000 3 -30.5872 2.00000 4 -30.2716 2.00000 5 -29.8913 2.00000 6 -29.8370 2.00000 7 -29.6325 2.00000 8 -29.4853 2.00000 9 -26.9837 2.00000 10 -20.5595 2.00000 11 -14.7159 2.00000 12 -14.6390 2.00000 13 -13.9318 2.00000 14 -13.0350 2.00000 15 -12.6226 2.00000 16 -12.2367 2.00000 17 -12.1922 2.00000 18 -11.9647 2.00000 19 -11.9530 2.00000 20 -11.9156 2.00000 21 -11.8900 2.00000 22 -10.9687 2.00000 23 -10.8854 2.00000 24 -10.7913 2.00000 25 -10.7621 2.00000 26 -10.5257 2.00000 27 -10.5201 2.00000 28 -10.5087 2.00000 29 -10.1800 2.00000 30 -10.0694 2.00000 31 -9.8700 2.00000 32 -9.7540 2.00000 33 -9.6674 2.00000 34 -9.4225 2.00000 35 -8.7792 2.00000 36 -8.6554 2.00000 37 -8.6060 2.00000 38 -6.5563 1.99711 39 -5.2856 -0.00000 40 -2.2367 -0.00000 41 -0.3899 0.00000 42 0.4218 0.00000 43 1.0520 0.00000 44 1.1937 0.00000 45 1.2835 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.835 27.682 0.003 -0.001 0.002 0.005 -0.001 0.003 27.682 38.640 0.004 -0.001 0.002 0.007 -0.002 0.004 0.003 0.004 4.375 -0.000 0.001 8.164 -0.000 0.001 -0.001 -0.001 -0.000 4.377 -0.001 -0.000 8.168 -0.001 0.002 0.002 0.001 -0.001 4.379 0.001 -0.001 8.172 0.005 0.007 8.164 -0.000 0.001 15.244 -0.001 0.002 -0.001 -0.002 -0.000 8.168 -0.001 -0.001 15.251 -0.002 0.003 0.004 0.001 -0.001 8.172 0.002 -0.002 15.258 total augmentation occupancy for first ion, spin component: 1 13.102 -7.062 1.128 0.182 -0.574 -0.520 -0.081 0.256 -7.062 4.008 -0.813 -0.122 0.385 0.358 0.052 -0.166 1.128 -0.813 5.858 -0.126 0.407 -1.892 0.059 -0.191 0.182 -0.122 -0.126 6.091 -0.003 0.059 -2.074 0.005 -0.574 0.385 0.407 -0.003 6.170 -0.190 0.005 -2.114 -0.520 0.358 -1.892 0.059 -0.190 0.636 -0.026 0.086 -0.081 0.052 0.059 -2.074 0.005 -0.026 0.741 -0.002 0.256 -0.166 -0.191 0.005 -2.114 0.086 -0.002 0.756 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 980.49399 1927.55068 -1310.88444 -297.42966 164.06324 -357.47708 Hartree 2670.52987 3811.37092 733.16572 -246.34901 146.96912 -330.82122 E(xc) -407.72087 -408.57953 -408.49249 0.01207 -0.00080 -0.07557 Local -4692.44286 -6869.26583 -521.81944 542.22048 -312.98260 703.05260 n-local -300.44422 -308.37402 -309.43944 -0.39651 -0.38970 2.63639 augment 143.57219 157.59977 151.17947 0.15373 0.42141 -4.22282 Kinetic 1578.60351 1656.06598 1637.02828 0.22358 2.42035 -12.86198 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.3297651 -13.5533985 -9.1836969 -1.5653197 0.5010370 0.2303145 in kB -11.7435835 -21.7149479 -14.7139109 -2.5079197 0.8027501 0.3690046 external PRESSURE = -16.0574808 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.149E+02 -.376E+02 -.100E+02 -.158E+02 0.371E+02 0.103E+02 0.853E+00 0.670E+00 -.214E+00 0.790E-04 -.679E-04 -.276E-04 0.334E+02 0.398E+01 -.227E+02 -.354E+02 -.464E+01 0.233E+02 0.228E+01 0.192E+01 -.842E+00 0.239E-06 0.119E-03 -.114E-03 0.707E+02 -.165E+02 -.501E+02 -.842E+02 0.148E+02 0.565E+02 0.129E+02 0.113E+01 -.625E+01 -.148E-03 0.960E-04 0.201E-04 0.130E+02 -.226E+03 0.331E+03 -.895E+01 0.253E+03 -.372E+03 -.399E+01 -.267E+02 0.417E+02 0.674E-04 -.601E-04 0.325E-03 -.171E+03 -.217E+03 -.297E+03 0.197E+03 0.243E+03 0.331E+03 -.259E+02 -.260E+02 -.335E+02 -.100E-03 -.161E-03 -.455E-03 0.374E+03 -.113E+03 -.119E+03 -.423E+03 0.112E+03 0.133E+03 0.481E+02 0.257E+00 -.139E+02 0.421E-03 -.390E-03 -.150E-03 0.373E+03 0.515E+02 -.190E+03 -.419E+03 -.442E+02 0.211E+03 0.457E+02 -.699E+01 -.214E+02 0.134E-03 0.446E-03 -.775E-04 -.929E+02 0.252E+03 -.322E+03 0.118E+03 -.286E+03 0.353E+03 -.246E+02 0.339E+02 -.297E+02 -.102E-03 0.231E-03 -.282E-03 -.392E+03 -.121E+03 0.121E+03 0.435E+03 0.123E+03 -.136E+03 -.425E+02 -.215E+01 0.152E+02 0.604E-03 0.184E-03 -.109E-03 0.186E+03 0.190E+03 0.345E+03 -.192E+03 -.213E+03 -.390E+03 0.593E+01 0.231E+02 0.443E+02 0.166E-05 0.143E-03 -.514E-04 -.116E+00 0.126E+03 0.352E+03 -.280E+02 -.125E+03 -.375E+03 0.282E+02 -.477E+00 0.233E+02 -.180E-03 0.182E-03 -.194E-03 -.426E+03 0.107E+03 -.134E+03 0.456E+03 -.109E+03 0.156E+03 -.298E+02 0.149E+01 -.223E+02 0.304E-03 0.471E-03 0.219E-03 ----------------------------------------------------------------------------------------------- -.173E+02 -.163E+00 0.349E+01 -.568E-13 0.000E+00 0.171E-12 0.173E+02 0.173E+00 -.349E+01 0.108E-02 0.119E-02 -.897E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.00537 7.51101 5.44177 -0.088376 0.198734 0.081792 2.86740 4.23249 5.42364 0.294511 1.263597 -0.252484 3.52489 5.87046 5.28416 -0.520266 -0.559878 0.227580 3.13666 8.34570 4.09980 0.064378 -0.208533 -0.133972 3.83926 8.32476 6.51735 0.106143 -0.169094 0.079495 1.48810 7.48140 5.87987 -0.226344 -0.098755 0.077836 1.46445 4.47075 6.07529 -0.760853 0.241933 0.263759 3.64265 3.22273 6.32856 0.704736 -0.245119 0.510163 4.87069 5.96961 4.79716 0.358475 -0.160066 -0.108294 2.69288 3.52653 4.03309 -0.135351 -0.152824 -0.693981 5.28837 3.41152 3.86833 0.066195 -0.110764 -0.079410 6.42331 3.36056 4.72368 0.136751 0.000767 0.027518 ----------------------------------------------------------------------------------- total drift: 0.018069 0.011146 -0.004598 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6016392189 eV energy without entropy= -59.6132355825 energy(sigma->0) = -59.60550467 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.626 0.958 0.511 2.095 2 0.627 0.970 0.530 2.127 3 0.975 2.085 0.020 3.081 4 1.475 3.750 0.006 5.230 5 1.475 3.750 0.006 5.230 6 1.475 3.752 0.006 5.233 7 1.475 3.759 0.006 5.240 8 1.475 3.758 0.006 5.240 9 1.491 3.645 0.011 5.147 10 1.475 3.757 0.006 5.238 11 1.510 3.542 0.011 5.062 12 1.510 3.537 0.011 5.058 -------------------------------------------------- tot 15.59 37.26 1.13 53.98 total amount of memory used by VASP MPI-rank0 241673. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1625. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 172.621 User time (sec): 171.137 System time (sec): 1.484 Elapsed time (sec): 172.902 Maximum memory used (kb): 908900. Average memory used (kb): N/A Minor page faults: 160208 Major page faults: 0 Voluntary context switches: 3805